Physics Department, Universitat de les Illes Balears, Cra. de Valldemossa, km 7.5, 07122, Spain.
Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW, United Kingdom.
J Comput Chem. 2017 Mar 15;38(7):419-426. doi: 10.1002/jcc.24695.
Determining the position and magnitude of Surface Site Interaction Points (SSIP) is a useful technique for understanding intermolecular interactions. SSIPs have been used for the prediction of solvation properties and for virtual co-crystal screening. To determine the SSIPs for a molecule, the Molecular Electrostatic Potential Surface (MEPS) is first calculated using ab initio methods such as Density Functional Theory. This leads to a high cost in terms of computation time and is not compatible with the analysis of huge molecular databases. Herein, we present a method for the fast estimation of SSIPs, which is based on the MEPS calculated from MMFF94 atomic partial charges. The results show that this method can be used to calculate SSIPs for large molecular databases with a much higher speed than the original ab initio methodology. © 2017 Wiley Periodicals, Inc.
确定表面作用点（SSIP）的位置和大小是理解分子间相互作用的一种有用技术。SSIP 已被用于预测溶剂化性质和虚拟共晶筛选。为了确定分子的 SSIP，首先使用从头算方法（如密度泛函理论）计算分子静电势表面（MEPS）。这导致计算时间的成本很高，并且与巨大的分子数据库的分析不兼容。在此，我们提出了一种基于 MMFF94 原子部分电荷计算的 MEPS 快速估算 SSIP 的方法。结果表明，与原始从头算方法相比，该方法可用于计算大型分子数据库的 SSIP，速度要快得多。© 2017 年威利父子公司
